CID 492361

Nh2-e-d-v-v-l-c-tic-nle-oh

Structural Information

Molecular Formula
C44H68N8O13S
SMILES
CCCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC2=CC=CC=C2CN1C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C44H68N8O13S/c1-8-9-14-28(44(64)65)46-40(60)32-18-25-12-10-11-13-26(25)20-52(32)43(63)31(21-66)49-38(58)29(17-22(2)3)48-41(61)35(23(4)5)51-42(62)36(24(6)7)50-39(59)30(19-34(55)56)47-37(57)27(45)15-16-33(53)54/h10-13,22-24,27-32,35-36,66H,8-9,14-21,45H2,1-7H3,(H,46,60)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,62)(H,53,54)(H,55,56)(H,64,65)/t27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
AIJCEUSAACESGI-WBAWQGJISA-N
Compound name
(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.46265 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.46993 298.0
[M+Na]+ 971.45187 293.3
[M-H]- 947.45537 305.1
[M+NH4]+ 966.49647 300.2
[M+K]+ 987.42581 287.0
[M+H-H2O]+ 931.45991 275.3
[M+HCOO]- 993.46085 299.9
[M+CH3COO]- 1007.4765 301.8
[M+Na-2H]- 969.43732 337.9
[M]+ 948.46210 340.4
[M]- 948.46320 340.4
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.