CID 155802104

Anabaenopeptin g-itou

Structural Information

Molecular Formula
C49H67N7O11
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)O)[C@@H](C)CC)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-37(52-49(67)53-39(48(65)66)28-33-15-23-36(59)24-16-33)43(60)54-42(30(4)7-2)46(63)51-38(25-17-31-11-19-34(57)20-12-31)47(64)56(5)40(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,63)(H,54,60)(H,55,61)(H,65,66)(H2,52,53,67)/t29-,30-,37+,38-,39+,40-,41-,42-/m0/s1
InChIKey
HXYYQLNMRLHXGK-AKVVBRFBSA-N
Compound name
(2R)-2-[[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.48987 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.49715 299.0
[M+Na]+ 952.47909 303.1
[M-H]- 928.48259 292.3
[M+NH4]+ 947.52369 297.5
[M+K]+ 968.45303 280.5
[M+H-H2O]+ 912.48713 266.4
[M+HCOO]- 974.48807 297.8
[M+CH3COO]- 988.50372 300.1
[M+Na-2H]- 950.46454 311.7
[M]+ 929.48932 317.1
[M]- 929.49042 317.1
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.