CID 139292145

Cyanopeptolin a

Structural Information

Molecular Formula
C46H72N10O12
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)CCCN=C(N)N)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)/t27-,29+,30+,31+,32+,33+,35-,37+,38+/m1/s1
InChIKey
XKZZUWLVOGBTLH-LGUYJGFTSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-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

956.53314 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.54042 314.6
[M+Na]+ 979.52236 312.2
[M-H]- 955.52586 306.4
[M+NH4]+ 974.56696 311.2
[M+K]+ 995.49630 295.6
[M+H-H2O]+ 939.53040 286.1
[M+HCOO]- 1001.5313 311.0
[M+CH3COO]- 1015.5470 313.0
[M+Na-2H]- 977.50781 333.2
[M]+ 956.53259 328.9
[M]- 956.53369 328.9
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.