CID 146684702

Cyanopeptolin 1009

Structural Information

Molecular Formula
C43H60ClN9O15S
SMILES
CCC(C)C1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=C(C=C4)Cl)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C43H60ClN9O15S/c1-5-22(2)34-42(63)68-23(3)35(51-38(59)32(55)21-67-69(64,65)66)39(60)48-28(7-6-18-47-43(45)46)36(57)49-29-16-17-33(56)53(40(29)61)31(20-24-8-12-26(44)13-9-24)41(62)52(4)30(37(58)50-34)19-25-10-14-27(54)15-11-25/h8-15,22-23,28-35,54-56H,5-7,16-21H2,1-4H3,(H,48,60)(H,49,57)(H,50,58)(H,51,59)(H4,45,46,47)(H,64,65,66)/t22?,23-,28-,29-,30-,31-,32?,33+,34?,35-/m0/s1
InChIKey
UMAGMRJJJXPBOF-LHECNMIUSA-N
Compound name
[3-[[(2S,5S,11S,12S,15S,18S,21R)-8-butan-2-yl-2-[(4-chlorophenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1009.3618 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.3691 288.2
[M+Na]+ 1032.3510 290.7
[M-H]- 1008.3545 281.1
[M+NH4]+ 1027.3956 286.7
[M+K]+ 1048.3250 272.2
[M+H-H2O]+ 992.35906 262.7
[M+HCOO]- 1054.3600 287.1
[M+CH3COO]- 1068.3757 289.7
[M+Na-2H]- 1030.3365 305.7
[M]+ 1009.3613 303.4
[M]- 1009.3623 303.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.