CID 5464314

Romurtide

Structural Information

Molecular Formula
C43H78N6O13
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
InChI
InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32+,33+,36+,37+,38+,43?/m0/s1
InChIKey
FKHUGQZRBPETJR-RXSRXONKSA-N
Compound name
(2R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

102
References

14628
Patents

886.5627 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.56998 293.8
[M+Na]+ 909.55192 289.1
[M-H]- 885.55542 294.7
[M+NH4]+ 904.59652 294.0
[M+K]+ 925.52586 286.5
[M+H-H2O]+ 869.55996 275.5
[M+HCOO]- 931.56090 294.1
[M+CH3COO]- 945.57655 326.6
[M+Na-2H]- 907.53737 331.1
[M]+ 886.56215 316.2
[M]- 886.56325 316.2
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

patents stripe