CID 122122

S1-aii

Structural Information

Molecular Formula
C49H71N13O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC
InChI
InChI=1S/C49H71N13O10/c1-6-29(4)41(46(69)58-36(24-32-25-53-27-55-32)47(70)62-21-11-15-38(62)44(67)59-37(48(71)72)23-30-12-8-7-9-13-30)61-43(66)35(22-31-16-18-33(63)19-17-31)57-45(68)40(28(2)3)60-42(65)34(56-39(64)26-52-5)14-10-20-54-49(50)51/h7-9,12-13,16-19,25,27-29,34-38,40-41,52,63H,6,10-11,14-15,20-24,26H2,1-5H3,(H,53,55)(H,56,64)(H,57,68)(H,58,69)(H,59,67)(H,60,65)(H,61,66)(H,71,72)(H4,50,51,54)/t29-,34?,35-,36-,37-,38-,40-,41-/m0/s1
InChIKey
WCYZYYURIHACQW-PEFVFWBQSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

0
Patents

1001.5447 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.5520 313.2
[M+Na]+ 1024.5339 309.2
[M-H]- 1000.5374 317.3
[M+NH4]+ 1019.5785 314.6
[M+K]+ 1040.5079 310.9
[M+H-H2O]+ 984.54196 285.4
[M+HCOO]- 1046.5429 313.4
[M+CH3COO]- 1060.5586 314.7
[M+Na-2H]- 1022.5194 345.1
[M]+ 1001.5442 353.8
[M]- 1001.5452 353.8
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.