CID 87384936

1155866-55-9

Structural Information

Molecular Formula
C48H70N10O12
SMILES
CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C48H70N10O12/c1-26(2)23-35(53-38(59)24-31-17-19-32(20-18-31)52-48(70)56-33-14-9-8-13-28(33)5)43(64)55-36(25-39(60)61)44(65)57-40(27(3)4)46(67)58-22-12-16-37(58)45(66)51-29(6)41(62)50-30(7)42(63)54-34(47(68)69)15-10-11-21-49/h8-9,13-14,17-20,26-27,29-30,34-37,40H,10-12,15-16,21-25,49H2,1-7H3,(H,50,62)(H,51,66)(H,53,59)(H,54,63)(H,55,64)(H,57,65)(H,60,61)(H,68,69)(H2,52,56,70)/t29-,30-,34-,35-,36-,37-,40-/m0/s1
InChIKey
FQYZPSNPTJYQKB-CGTMUHGOSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

978.51746 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.52474 313.7
[M+Na]+ 1001.5067 309.0
[M-H]- 977.51018 321.0
[M+NH4]+ 996.55128 315.7
[M+K]+ 1017.4806 307.6
[M+H-H2O]+ 961.51472 287.8
[M+HCOO]- 1023.5157 314.8
[M+CH3COO]- 1037.5313 316.3
[M+Na-2H]- 999.49213 352.4
[M]+ 978.51691 353.6
[M]- 978.51801 353.6
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

patents stripe