CID 472201

Ac-d-f-n-l-p-p-vv

Structural Information

Molecular Formula
C45H67N9O13
SMILES
CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C45H67N9O13/c1-23(2)19-31(50-39(60)29(21-34(46)56)49-38(59)28(20-27-13-9-8-10-14-27)48-40(61)30(22-35(57)58)47-26(7)55)43(64)54-18-12-16-33(54)44(65)53-17-11-15-32(53)41(62)51-36(24(3)4)42(63)52-37(25(5)6)45(66)67/h8-10,13-14,23-25,28-33,36-37H,11-12,15-22H2,1-7H3,(H2,46,56)(H,47,55)(H,48,61)(H,49,59)(H,50,60)(H,51,62)(H,52,63)(H,57,58)(H,66,67)/t28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
ZQONAWGXVURSCB-ITDGMCFPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

941.48584 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.49312 299.6
[M+Na]+ 964.47506 293.6
[M-H]- 940.47856 306.9
[M+NH4]+ 959.51966 301.1
[M+K]+ 980.44900 293.6
[M+H-H2O]+ 924.48310 273.6
[M+HCOO]- 986.48404 300.6
[M+CH3COO]- 1000.4997 302.3
[M+Na-2H]- 962.46051 331.1
[M]+ 941.48529 337.2
[M]- 941.48639 337.2
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.