CID 476747

Rckgtdvq

Structural Information

Molecular Formula
C35H63N13O13S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)N)O
InChI
InChI=1S/C35H63N13O13S/c1-16(2)26(32(58)44-20(34(60)61)9-10-23(38)50)48-30(56)21(13-25(52)53)45-33(59)27(17(3)49)47-24(51)14-42-29(55)19(8-4-5-11-36)43-31(57)22(15-62)46-28(54)18(37)7-6-12-41-35(39)40/h16-22,26-27,49,62H,4-15,36-37H2,1-3H3,(H2,38,50)(H,42,55)(H,43,57)(H,44,58)(H,45,59)(H,46,54)(H,47,51)(H,48,56)(H,52,53)(H,60,61)(H4,39,40,41)/t17-,18+,19+,20+,21+,22+,26+,27+/m1/s1
InChIKey
MGRZGEGWWMGEPS-GZXBRDEISA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

905.4389 Da
Monoisotopic Mass

-10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.44618 291.9
[M+Na]+ 928.42812 282.1
[M-H]- 904.43162 297.2
[M+NH4]+ 923.47272 291.9
[M+K]+ 944.40206 285.3
[M+H-H2O]+ 888.43616 269.8
[M+HCOO]- 950.43710 291.2
[M+CH3COO]- 964.45275 292.9
[M+Na-2H]- 926.41357 337.6
[M]+ 905.43835 322.5
[M]- 905.43945 322.5
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.