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 312.5
[M+Na]+ 1092.4366 320.7
[M+NH4]+ 1087.4812 319.7
[M+K]+ 1108.4106 313.6
[M-H]- 1068.4401 313.7
[M+Na-2H]- 1090.4221 334.1
[M]+ 1069.4469 318.8
[M]- 1069.4479 318.8
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.