CID 207880

Omtlv

Structural Information

Molecular Formula
C47H67N13O12S2
SMILES
COC1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N2)N)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N)CC4=CC=CC=C4
InChI
InChI=1S/C47H67N13O12S2/c1-72-28-14-12-27(13-15-28)21-32-44(68)57-33(20-26-8-3-2-4-9-26)43(67)54-31(16-17-37(50)61)42(66)58-34(22-38(51)62)45(69)59-35(25-74-73-24-29(49)40(64)56-32)47(71)60-19-7-11-36(60)46(70)55-30(10-5-6-18-48)41(65)53-23-39(52)63/h2-4,8-9,12-15,29-36H,5-7,10-11,16-25,48-49H2,1H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,65)(H,54,67)(H,55,70)(H,56,64)(H,57,68)(H,58,66)(H,59,69)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
XHHCHEZGNAKTDL-VTGDPKQBSA-N
Compound name
(2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-methoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1069.4474 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1070.4547 311.9
[M+Na]+ 1092.4366 314.2
[M-H]- 1068.4401 306.4
[M+NH4]+ 1087.4812 310.9
[M+K]+ 1108.4106 301.6
[M+H-H2O]+ 1052.4447 280.4
[M+HCOO]- 1114.4456 310.3
[M+CH3COO]- 1128.4613 311.8
[M+Na-2H]- 1090.4221 329.5
[M]+ 1069.4469 337.0
[M]- 1069.4479 337.0
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

patents stripe