CID 11193981

[d-asp(3),(e)-dhb7]mc-hilr

Structural Information

Molecular Formula
C49H74N10O12
SMILES
CC[C@H](C)C[C@H]1C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N/C(=C/C)/C(=O)N[C@@H](C(=O)N1)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
InChIKey
CJBURLKHSGYKKJ-LOEFFASASA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-[(2S)-2-methylbutyl]-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.54877 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.556046 306.9
[M+Na]+ 1017.537988 305.0
[M-H]- 993.541494 296.7
[M+NH4]+ 1012.582593 302.0
[M+K]+ 1033.511928 282.9
[M+H-H2O]+ 977.546030 271.9
[M+HCOO]- 1039.546971 302.0
[M+CH3COO]- 1053.562621 304.2
[M+Na-2H]- 1015.523436 316.5
[M]+ 994.54822142 315.4
[M]- 994.54931858 315.4
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.