CID 3005970

Phch2ch2co-n-me-val-ile-asp(pyrrolidino)-asp-nhch(ch3)ch2ch(ch3)2

Structural Information

Molecular Formula
C39H62N6O7S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=S)N[C@@H](CC(=O)O)C(=O)NC(C)CC(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C39H62N6O7S/c1-9-26(6)34(43-38(52)35(25(4)5)44(8)31(46)18-17-28-15-11-10-12-16-28)37(51)41-30(22-32(47)45-19-13-14-20-45)39(53)42-29(23-33(48)49)36(50)40-27(7)21-24(2)3/h10-12,15-16,24-27,29-30,34-35H,9,13-14,17-23H2,1-8H3,(H,40,50)(H,41,51)(H,42,53)(H,43,52)(H,48,49)/t26-,27?,29-,30-,34-,35-/m0/s1
InChIKey
RCBSQEGKXZFCLE-DFJPDLCDSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanethioyl]amino]-4-(4-methylpentan-2-ylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.44006 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.44734 260.6
[M+Na]+ 781.42928 282.0
[M-H]- 757.43278 277.2
[M+NH4]+ 776.47388 282.3
[M+K]+ 797.40322 278.3
[M+H-H2O]+ 741.43732 267.4
[M+HCOO]- 803.43826 236.5
[M+CH3COO]- 817.45391 302.7
[M+Na-2H]- 779.41473 301.4
[M]+ 758.43951 254.6
[M]- 758.44061 254.6
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.