CID 5481544

Karvlaevms

Structural Information

Molecular Formula
C47H86N14O14S
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C47H86N14O14S/c1-23(2)21-32(58-45(73)36(25(5)6)60-41(69)29(14-12-19-52-47(50)51)55-37(65)26(7)53-39(67)28(49)13-10-11-18-48)43(71)54-27(8)38(66)56-30(15-16-34(63)64)42(70)61-35(24(3)4)44(72)57-31(17-20-76-9)40(68)59-33(22-62)46(74)75/h23-33,35-36,62H,10-22,48-49H2,1-9H3,(H,53,67)(H,54,71)(H,55,65)(H,56,66)(H,57,72)(H,58,73)(H,59,68)(H,60,69)(H,61,70)(H,63,64)(H,74,75)(H4,50,51,52)/t26-,27-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
InChIKey
HGHNNFKFLQYTHC-YVGWIYFASA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1102.6168 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1103.6241 332.8
[M+Na]+ 1125.6060 320.5
[M-H]- 1101.6095 340.4
[M+NH4]+ 1120.6506 331.8
[M+K]+ 1141.5800 322.0
[M+H-H2O]+ 1085.6141 308.3
[M+HCOO]- 1147.6150 330.1
[M+CH3COO]- 1161.6307 330.6
[M+Na-2H]- 1123.5915 379.7
[M]+ 1102.6163 359.3
[M]- 1102.6173 359.3
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.