CID 476710

Sqnppivq

Structural Information

Molecular Formula
C38H63N11O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C38H63N11O13/c1-5-19(4)30(35(58)46-29(18(2)3)34(57)44-22(38(61)62)11-13-27(41)52)47-33(56)24-8-6-14-48(24)37(60)25-9-7-15-49(25)36(59)23(16-28(42)53)45-32(55)21(10-12-26(40)51)43-31(54)20(39)17-50/h18-25,29-30,50H,5-17,39H2,1-4H3,(H2,40,51)(H2,41,52)(H2,42,53)(H,43,54)(H,44,57)(H,45,55)(H,46,58)(H,47,56)(H,61,62)/t19-,20-,21-,22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
VGXVESRTSQUYKN-WVUXEFKWSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

881.4607 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.46798 289.4
[M+Na]+ 904.44992 280.6
[M-H]- 880.45342 293.9
[M+NH4]+ 899.49452 289.3
[M+K]+ 920.42386 285.6
[M+H-H2O]+ 864.45796 264.6
[M+HCOO]- 926.45890 288.8
[M+CH3COO]- 940.47455 290.8
[M+Na-2H]- 902.43537 322.1
[M]+ 881.46015 319.1
[M]- 881.46125 319.1
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.