CID 5481545

Karvlaivms

Structural Information

Molecular Formula
C48H90N14O12S
SMILES
CC[C@H](C)[C@@H](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](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C48H90N14O12S/c1-12-27(8)37(46(72)61-36(26(6)7)44(70)57-32(18-21-75-11)41(67)59-34(23-63)47(73)74)62-39(65)29(10)55-43(69)33(22-24(2)3)58-45(71)35(25(4)5)60-42(68)31(17-15-20-53-48(51)52)56-38(64)28(9)54-40(66)30(50)16-13-14-19-49/h24-37,63H,12-23,49-50H2,1-11H3,(H,54,66)(H,55,69)(H,56,64)(H,57,70)(H,58,71)(H,59,67)(H,60,68)(H,61,72)(H,62,65)(H,73,74)(H4,51,52,53)/t27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
SXJLRTBAVVJGLN-ICYBEGSVSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(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]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1086.6583 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.6656 335.8
[M+Na]+ 1109.6475 325.0
[M-H]- 1085.6510 343.7
[M+NH4]+ 1104.6921 335.6
[M+K]+ 1125.6215 325.5
[M+H-H2O]+ 1069.6556 311.8
[M+HCOO]- 1131.6565 333.9
[M+CH3COO]- 1145.6722 334.3
[M+Na-2H]- 1107.6330 383.4
[M]+ 1086.6578 368.3
[M]- 1086.6588 368.3
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.