CID 454057

(ac)igtlnf

Structural Information

Molecular Formula
C39H62N8O11
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)C
InChI
InChI=1S/C39H62N8O11/c1-9-22(6)32(42-24(8)49)37(55)41-19-31(51)43-26(15-20(2)3)36(54)47-33(23(7)48)38(56)45-27(16-21(4)5)34(52)44-28(18-30(40)50)35(53)46-29(39(57)58)17-25-13-11-10-12-14-25/h10-14,20-23,26-29,32-33,48H,9,15-19H2,1-8H3,(H2,40,50)(H,41,55)(H,42,49)(H,43,51)(H,44,52)(H,45,56)(H,46,53)(H,47,54)(H,57,58)/t22-,23+,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
VCMYCIWNRNYQOB-DYXJLPRHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

818.4538 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.46108 283.3
[M+Na]+ 841.44302 278.4
[M-H]- 817.44652 290.6
[M+NH4]+ 836.48762 285.6
[M+K]+ 857.41696 274.3
[M+H-H2O]+ 801.45106 260.3
[M+HCOO]- 863.45200 285.7
[M+CH3COO]- 877.46765 319.6
[M+Na-2H]- 839.42847 325.4
[M]+ 818.45325 325.3
[M]- 818.45435 325.3
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.