CID 461038

Rvvrdpqgi

Structural Information

Molecular Formula
C44H78N16O13
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C44H78N16O13/c1-7-23(6)34(42(72)73)57-30(62)20-53-36(66)26(14-15-29(46)61)54-38(68)28-13-10-18-60(28)41(71)27(19-31(63)64)56-37(67)25(12-9-17-52-44(49)50)55-39(69)32(21(2)3)59-40(70)33(22(4)5)58-35(65)24(45)11-8-16-51-43(47)48/h21-28,32-34H,7-20,45H2,1-6H3,(H2,46,61)(H,53,66)(H,54,68)(H,55,69)(H,56,67)(H,57,62)(H,58,65)(H,59,70)(H,63,64)(H,72,73)(H4,47,48,51)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,32-,33-,34-/m0/s1
InChIKey
BPFJBSPBMYGOBR-GUQVJSIFSA-N
Compound name
(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.5934 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.6007 315.8
[M+Na]+ 1061.5826 302.0
[M-H]- 1037.5861 321.0
[M+NH4]+ 1056.6272 313.7
[M+K]+ 1077.5566 308.4
[M+H-H2O]+ 1021.5907 290.0
[M+HCOO]- 1083.5916 312.2
[M+CH3COO]- 1097.6073 313.1
[M+Na-2H]- 1059.5681 359.6
[M]+ 1038.5929 337.4
[M]- 1038.5939 337.4
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.