CID 139292030

Cyanopeptolin c

Structural Information

Molecular Formula
C47H74N8O12
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCNC)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C47H74N8O12/c1-9-10-12-20-36(56)49-33(26-38(58)59)42(61)53-40-29(6)67-47(66)39(28(4)5)52-43(62)34(25-30-17-13-11-14-18-30)54(8)46(65)35(24-27(2)3)55-37(57)22-21-32(45(55)64)51-41(60)31(50-44(40)63)19-15-16-23-48-7/h11,13-14,17-18,27-29,31-35,37,39-40,48,57H,9-10,12,15-16,19-26H2,1-8H3,(H,49,56)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,58,59)/t29-,31+,32+,33+,34+,35+,37-,39+,40+/m1/s1
InChIKey
QOZZMIMTOTZWNP-KWOQDFNWSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.5426 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.54988 311.9
[M+Na]+ 965.53182 311.1
[M-H]- 941.53532 303.2
[M+NH4]+ 960.57642 308.6
[M+K]+ 981.50576 291.2
[M+H-H2O]+ 925.53986 284.1
[M+HCOO]- 987.54080 308.7
[M+CH3COO]- 1001.5565 310.8
[M+Na-2H]- 963.51727 326.4
[M]+ 942.54205 323.8
[M]- 942.54315 323.8
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.