CID 171990395

[c141, manac1]hassallidin c

Structural Information

Molecular Formula
C78H126N12O33
SMILES
CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C78H126N12O33/c1-10-12-13-14-15-16-17-18-19-23-49(120-77-65(106)66(48(97)34-117-77)123-76-57(82-40(7)94)62(103)59(100)50(33-91)121-76)61(102)74(114)88-55(37(4)93)71(111)89-56-38(5)118-75(115)46(22-20-21-30-79)85-73(113)58(39(6)119-78-64(105)63(104)60(101)51(122-78)35-116-41(8)95)90(9)53(99)32-81-67(107)45(28-29-52(80)98)84-68(108)44(11-2)83-69(109)47(31-42-24-26-43(96)27-25-42)86-70(110)54(36(3)92)87-72(56)112/h11,24-27,36-39,45-51,54-66,76-78,91-93,96-97,100-106H,10,12-23,28-35,79H2,1-9H3,(H2,80,98)(H,81,107)(H,82,94)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,87,112)(H,88,114)(H,89,111)
InChIKey
PNLDGSRKFPKFJZ-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxytetradecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1758.855 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1759.8623 370.5
[M+Na]+ 1781.8442 364.4
[M-H]- 1757.8477 372.5
[M+NH4]+ 1776.8888 366.4
[M+K]+ 1797.8182 351.5
[M+H-H2O]+ 1741.8523 347.5
[M+HCOO]- 1803.8532 364.5
[M+CH3COO]- 1817.8689 364.3
[M+Na-2H]- 1779.8297 398.8
[M]+ 1758.8545 354.6
[M]- 1758.8555 354.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.