CID 171990401

[c151, man]hassallidin c

Structural Information

Molecular Formula
C77H126N12O32
SMILES
CCCCCCCCCCCCC(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)CO)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/C77H126N12O32/c1-9-11-12-13-14-15-16-17-18-19-23-48(118-76-64(105)65(47(96)35-115-76)121-75-56(81-40(7)94)61(102)58(99)49(33-90)119-75)60(101)73(113)87-54(37(4)93)70(110)88-55-38(5)116-74(114)45(22-20-21-30-78)84-72(112)57(39(6)117-77-63(104)62(103)59(100)50(34-91)120-77)89(8)52(98)32-80-66(106)44(28-29-51(79)97)83-67(107)43(10-2)82-68(108)46(31-41-24-26-42(95)27-25-41)85-69(109)53(36(3)92)86-71(55)111/h10,24-27,36-39,44-50,53-65,75-77,90-93,95-96,99-105H,9,11-23,28-35,78H2,1-8H3,(H2,79,97)(H,80,106)(H,81,94)(H,82,108)(H,83,107)(H,84,112)(H,85,109)(H,86,111)(H,87,113)(H,88,110)
InChIKey
QHVCYJNRIHJUNL-UHFFFAOYSA-N
Compound name
3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[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-6-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxypentadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1730.8601 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1731.8674 365.4
[M+Na]+ 1753.8493 359.9
[M-H]- 1729.8528 366.5
[M+NH4]+ 1748.8939 361.4
[M+K]+ 1769.8233 347.4
[M+H-H2O]+ 1713.8574 342.9
[M+HCOO]- 1775.8583 359.6
[M+CH3COO]- 1789.8740 359.6
[M+Na-2H]- 1751.8348 393.7
[M]+ 1730.8596 350.0
[M]- 1730.8606 350.0
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.